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	hartrees
Energy at 0K	-139.872977
Energy at 298.15K
HF Energy	-139.726305
Nuclear repulsion energy	56.386203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2485	2485	2.62	223.60	0.00	0.00
2	A₁	2190	2190	384.04	88.98	0.31	0.48
3	A₁	1106	1106	6.30	22.50	0.54	0.70
4	A₁	724	724	31.91	3.17	0.09	0.17
5	E	2555	2555	50.66	114.33	0.75	0.86
5	E	2555	2555	50.66	114.33	0.75	0.86
6	E	1138	1138	0.01	20.58	0.75	0.86
6	E	1138	1138	0.00	20.58	0.75	0.86
7	E	834	834	2.32	0.22	0.75	0.86
7	E	834	834	2.32	0.22	0.75	0.86
8	E	309	309	8.04	0.29	0.75	0.86
8	E	309	309	8.04	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.351
C2	0.000	0.000	0.188
O3	0.000	0.000	1.321
H4	0.000	1.167	-1.649
H5	1.011	-0.584	-1.649
H6	-1.011	-0.584	-1.649

	B1	C2	O3	H4	H5	H6
B1		1.5387	2.6718	1.2046	1.2046	1.2046
C2	1.5387		1.1331	2.1765	2.1765	2.1765
O3	2.6718	1.1331		3.1914	3.1914	3.1914
H4	1.2046	2.1765	3.1914		2.0214	2.0214
H5	1.2046	2.1765	3.1914	2.0214		2.0214
H6	1.2046	2.1765	3.1914	2.0214	2.0214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.347
C2	B1	H5	104.347	C2	B1	H6	104.347
H4	B1	H5	114.073	H4	B1	H6	114.073
H5	B1	H6	114.073

All results from a given calculation for BH₃CO (Borane carbonyl)

using model chemistry: B2PLYP/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.178
2	C	0.286
3	O	-0.093
4	H	-0.005
5	H	-0.005
6	H	-0.005

	x	y	z	Total
	0.000	0.000	1.819	1.819
CHELPG
AIM
ESP

<r²>	48.263
(<r²>)^1/2	6.947

All results from a given calculation for BH3CO (Borane carbonyl)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for BH₃CO (Borane carbonyl)